REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kif_1_D DATA FIRST_RESID 13 DATA SEQUENCE NWMGRAKEIG NGGWDQFQFL FFDPNGYLYA VSNDKLYKAS PPQSDTDNWI DATA SEQUENCE ARATEIGSGG WSGFKFLFFH PNGYLYAVRG QRFYKALPPV S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.576 175.510 0.110 0.000 1.280 13 N CA 0.000 53.102 53.050 0.086 0.000 0.885 13 N CB 0.000 38.540 38.487 0.089 0.000 1.341 14 W N 2.961 124.258 121.300 -0.004 0.000 2.355 14 W HA 0.073 4.730 4.660 -0.005 0.000 0.309 14 W C 2.396 178.910 176.519 -0.008 0.000 1.206 14 W CA 2.074 59.416 57.345 -0.006 0.000 1.284 14 W CB -0.360 29.096 29.460 -0.005 0.000 1.145 14 W HN 0.146 nan 8.180 nan 0.000 0.502 15 M N 0.539 120.259 119.600 0.199 0.000 2.082 15 M HA -0.145 4.332 4.480 -0.004 0.000 0.258 15 M C 2.319 178.538 176.300 -0.134 0.000 1.069 15 M CA 2.598 57.900 55.300 0.004 0.000 1.102 15 M CB -1.092 31.596 32.600 0.147 0.000 1.336 15 M HN 0.181 nan 8.290 nan 0.000 0.404 16 G N 0.066 108.830 108.800 -0.061 0.000 2.514 16 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.217 16 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.217 16 G C 1.167 175.985 174.900 -0.137 0.000 1.198 16 G CA 0.794 45.850 45.100 -0.073 0.000 0.780 16 G HN 0.474 nan 8.290 nan 0.000 0.565 17 R N 1.072 121.468 120.500 -0.174 0.000 2.823 17 R HA 0.460 4.798 4.340 -0.004 0.000 0.250 17 R C 0.242 176.341 176.300 -0.335 0.000 1.332 17 R CA 0.064 56.044 56.100 -0.201 0.000 1.259 17 R CB -0.109 30.104 30.300 -0.145 0.000 1.225 17 R HN 0.337 nan 8.270 nan 0.000 0.545 18 A N 0.874 123.451 122.820 -0.405 0.000 2.423 18 A HA 0.402 4.720 4.320 -0.004 0.000 0.304 18 A C -0.837 176.557 177.584 -0.317 0.000 1.104 18 A CA -0.808 50.910 52.037 -0.532 0.000 0.757 18 A CB 1.277 19.704 19.000 -0.954 0.000 1.313 18 A HN 0.168 nan 8.150 nan 0.000 0.423 19 K N 0.987 121.231 120.400 -0.260 0.000 2.339 19 K HA 0.175 4.493 4.320 -0.004 0.000 0.286 19 K C -0.127 176.378 176.600 -0.159 0.000 1.050 19 K CA -0.016 56.171 56.287 -0.166 0.000 0.956 19 K CB 0.451 32.880 32.500 -0.119 0.000 0.990 19 K HN 0.740 nan 8.250 nan 0.000 0.475 20 E N 4.572 124.703 120.200 -0.116 0.000 2.351 20 E HA -0.003 4.344 4.350 -0.004 0.000 0.266 20 E C 0.605 177.157 176.600 -0.079 0.000 1.031 20 E CA 0.015 56.361 56.400 -0.089 0.000 0.911 20 E CB 0.370 30.040 29.700 -0.050 0.000 0.986 20 E HN 0.661 nan 8.360 nan 0.000 0.446 21 I N 1.169 121.669 120.570 -0.117 0.000 4.288 21 I HA 0.469 4.637 4.170 -0.004 0.000 0.331 21 I C 0.683 176.749 176.117 -0.085 0.000 1.322 21 I CA -0.480 60.757 61.300 -0.104 0.000 1.149 21 I CB 1.004 38.913 38.000 -0.152 0.000 1.112 21 I HN 0.366 nan 8.210 nan 0.000 0.403 22 G N 0.709 109.431 108.800 -0.131 0.000 2.659 22 G HA2 0.286 4.244 3.960 -0.004 0.000 0.296 22 G HA3 0.286 4.244 3.960 -0.004 0.000 0.296 22 G C -0.723 174.295 174.900 0.195 0.000 1.369 22 G CA -0.432 44.710 45.100 0.070 0.000 0.937 22 G HN 0.058 nan 8.290 nan 0.000 0.485 23 N N -0.128 118.795 118.700 0.372 0.000 2.266 23 N HA 0.169 4.907 4.740 -0.004 0.000 0.217 23 N C 0.692 176.356 175.510 0.257 0.000 1.211 23 N CA 0.463 53.668 53.050 0.259 0.000 0.881 23 N CB 1.309 39.883 38.487 0.144 0.000 1.153 23 N HN 0.694 nan 8.380 nan 0.000 0.489 24 G N -1.926 107.019 108.800 0.242 0.000 2.733 24 G HA2 0.495 4.452 3.960 -0.004 0.000 0.288 24 G HA3 0.495 4.452 3.960 -0.004 0.000 0.288 24 G C 0.416 175.273 174.900 -0.071 0.000 1.373 24 G CA 0.030 45.194 45.100 0.106 0.000 0.895 24 G HN 0.166 nan 8.290 nan 0.000 0.479 25 G N -1.291 107.435 108.800 -0.123 0.000 2.245 25 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.264 25 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.264 25 G C 1.101 175.776 174.900 -0.374 0.000 0.985 25 G CA 1.045 45.956 45.100 -0.316 0.000 0.625 25 G HN 0.643 nan 8.290 nan 0.000 0.536 26 W N 1.764 123.090 121.300 0.044 0.000 2.465 26 W HA 0.148 4.808 4.660 0.000 0.000 0.268 26 W C 2.035 178.656 176.519 0.170 0.000 1.242 26 W CA 1.169 58.623 57.345 0.181 0.000 1.248 26 W CB 0.111 29.666 29.460 0.158 0.000 1.118 26 W HN 0.501 nan 8.180 nan 0.000 0.587 27 D N 0.117 120.620 120.400 0.171 0.000 2.349 27 D HA -0.124 4.513 4.640 -0.004 0.000 0.214 27 D C 1.749 178.038 176.300 -0.019 0.000 1.063 27 D CA 0.204 54.272 54.000 0.113 0.000 0.847 27 D CB -0.611 40.234 40.800 0.075 0.000 0.933 27 D HN 0.393 nan 8.370 nan 0.000 0.513 28 Q N 0.671 120.338 119.800 -0.222 0.000 2.436 28 Q HA -0.087 4.251 4.340 -0.004 0.000 0.209 28 Q C -0.316 175.501 176.000 -0.304 0.000 0.965 28 Q CA 0.261 55.865 55.803 -0.331 0.000 0.910 28 Q CB -0.126 28.308 28.738 -0.507 0.000 0.980 28 Q HN 0.064 nan 8.270 nan 0.000 0.491 29 F N 1.421 121.408 119.950 0.062 0.000 2.410 29 F HA 0.173 4.701 4.527 0.002 0.000 0.348 29 F C 1.448 177.295 175.800 0.080 0.000 1.106 29 F CA -0.518 57.550 58.000 0.114 0.000 1.163 29 F CB 1.300 40.406 39.000 0.177 0.000 1.129 29 F HN 0.064 nan 8.300 nan 0.000 0.516 30 Q N 2.060 122.025 119.800 0.276 0.000 2.250 30 Q HA 0.120 4.458 4.340 -0.004 0.000 0.200 30 Q C -0.715 175.150 176.000 -0.226 0.000 0.941 30 Q CA 1.035 56.837 55.803 -0.002 0.000 0.872 30 Q CB 0.333 29.064 28.738 -0.011 0.000 0.965 30 Q HN 0.507 nan 8.270 nan 0.000 0.480 31 F N 0.098 120.275 119.950 0.377 0.000 2.576 31 F HA 0.547 5.072 4.527 -0.003 0.000 0.313 31 F C -1.039 175.022 175.800 0.435 0.000 1.078 31 F CA -1.092 57.142 58.000 0.390 0.000 0.921 31 F CB 2.201 41.462 39.000 0.436 0.000 1.232 31 F HN -0.045 nan 8.300 nan 0.000 0.459 32 L N 5.496 127.127 121.223 0.680 0.000 2.676 32 L HA 0.637 4.975 4.340 -0.004 0.000 0.262 32 L C -1.829 175.233 176.870 0.320 0.000 0.965 32 L CA -0.328 54.700 54.840 0.313 0.000 0.920 32 L CB 0.986 43.094 42.059 0.081 0.000 1.260 32 L HN 0.483 nan 8.230 nan 0.000 0.422 33 F N 2.144 122.062 119.950 -0.053 0.000 2.741 33 F HA 0.725 5.249 4.527 -0.005 0.000 0.311 33 F C -1.886 173.878 175.800 -0.059 0.000 1.149 33 F CA -1.381 56.589 58.000 -0.049 0.000 0.930 33 F CB 0.736 39.839 39.000 0.172 0.000 1.312 33 F HN 0.106 nan 8.300 nan 0.000 0.450 34 F N 1.649 121.771 119.950 0.286 0.000 2.399 34 F HA 0.462 4.988 4.527 -0.002 0.000 0.328 34 F C 0.326 176.225 175.800 0.164 0.000 1.084 34 F CA -0.430 57.673 58.000 0.172 0.000 1.053 34 F CB 1.078 40.153 39.000 0.124 0.000 1.209 34 F HN 0.658 nan 8.300 nan 0.000 0.502 35 D N 1.528 122.010 120.400 0.137 0.000 2.437 35 D HA 0.312 4.950 4.640 -0.004 0.000 0.259 35 D C -2.285 173.963 176.300 -0.086 0.000 1.118 35 D CA -2.207 51.528 54.000 -0.442 0.000 1.017 35 D CB 0.202 40.289 40.800 -1.189 0.000 1.120 35 D HN 0.121 nan 8.370 nan 0.000 0.541 36 P HA -0.035 nan 4.420 nan 0.000 0.222 36 P C 0.235 177.507 177.300 -0.047 0.000 1.147 36 P CA 1.144 64.239 63.100 -0.009 0.000 0.790 36 P CB 0.023 31.745 31.700 0.036 0.000 0.780 37 N N -1.942 116.720 118.700 -0.064 0.000 2.280 37 N HA 0.212 4.950 4.740 -0.004 0.000 0.192 37 N C 1.032 176.406 175.510 -0.226 0.000 1.109 37 N CA 0.671 53.653 53.050 -0.114 0.000 0.855 37 N CB 0.112 38.551 38.487 -0.080 0.000 0.974 37 N HN 0.058 nan 8.380 nan 0.000 0.482 38 G N -0.515 108.190 108.800 -0.159 0.000 2.159 38 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.227 38 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.227 38 G C -0.468 174.422 174.900 -0.017 0.000 0.986 38 G CA -0.493 44.486 45.100 -0.202 0.000 0.651 38 G HN 0.230 nan 8.290 nan 0.000 0.523 39 Y N -0.504 119.913 120.300 0.196 0.000 2.497 39 Y HA 0.505 5.052 4.550 -0.004 0.000 0.334 39 Y C 0.792 176.911 175.900 0.365 0.000 1.199 39 Y CA -0.554 57.678 58.100 0.219 0.000 1.425 39 Y CB 0.838 39.345 38.460 0.078 0.000 1.291 39 Y HN 0.236 nan 8.280 nan 0.000 0.562 40 L N 4.414 125.891 121.223 0.424 0.000 2.276 40 L HA 0.385 4.723 4.340 -0.004 0.000 0.286 40 L C -1.530 175.393 176.870 0.089 0.000 1.061 40 L CA -0.674 54.217 54.840 0.086 0.000 0.807 40 L CB -0.170 41.822 42.059 -0.111 0.000 1.177 40 L HN 0.420 nan 8.230 nan 0.000 0.429 41 Y N 3.703 123.806 120.300 -0.327 0.000 2.487 41 Y HA 0.819 5.366 4.550 -0.004 0.000 0.337 41 Y C 0.153 175.873 175.900 -0.299 0.000 1.076 41 Y CA -0.422 57.471 58.100 -0.345 0.000 1.115 41 Y CB 2.092 40.069 38.460 -0.805 0.000 1.235 41 Y HN 0.752 nan 8.280 nan 0.000 0.468 42 A N 1.505 124.435 122.820 0.183 0.000 2.547 42 A HA 0.775 5.093 4.320 -0.004 0.000 0.297 42 A C -1.998 175.885 177.584 0.498 0.000 1.056 42 A CA -0.647 51.507 52.037 0.195 0.000 0.688 42 A CB 1.032 19.887 19.000 -0.242 0.000 1.282 42 A HN 0.447 nan 8.150 nan 0.000 0.400 43 V N 0.875 121.178 119.914 0.648 0.000 2.628 43 V HA 0.901 5.018 4.120 -0.004 0.000 0.306 43 V C 0.154 176.677 176.094 0.716 0.000 1.045 43 V CA -0.390 62.331 62.300 0.702 0.000 0.905 43 V CB 1.810 34.105 31.823 0.787 0.000 0.997 43 V HN 1.095 nan 8.190 nan 0.000 0.436 44 S N 3.350 119.401 115.700 0.586 0.000 2.563 44 S HA 0.306 4.774 4.470 -0.004 0.000 0.279 44 S C -0.056 174.734 174.600 0.315 0.000 1.155 44 S CA -0.561 57.867 58.200 0.379 0.000 0.928 44 S CB 0.838 64.232 63.200 0.324 0.000 1.107 44 S HN 1.050 nan 8.310 nan 0.000 0.462 45 N N 3.036 121.844 118.700 0.180 0.000 2.702 45 N HA -0.260 4.478 4.740 -0.004 0.000 0.261 45 N C -0.013 175.624 175.510 0.211 0.000 0.965 45 N CA 1.580 54.721 53.050 0.153 0.000 0.795 45 N CB -0.691 37.852 38.487 0.092 0.000 0.909 45 N HN 0.936 nan 8.380 nan 0.000 0.546 46 D N -1.626 118.928 120.400 0.257 0.000 3.028 46 D HA -0.161 4.477 4.640 -0.004 0.000 0.207 46 D C -0.781 175.756 176.300 0.394 0.000 1.100 46 D CA 1.707 55.874 54.000 0.279 0.000 0.995 46 D CB -0.556 40.346 40.800 0.170 0.000 1.108 46 D HN 0.727 nan 8.370 nan 0.000 0.421 47 K N -0.468 120.167 120.400 0.391 0.000 2.281 47 K HA 0.656 4.974 4.320 -0.004 0.000 0.242 47 K C -0.892 175.808 176.600 0.166 0.000 0.971 47 K CA -1.161 55.291 56.287 0.274 0.000 0.834 47 K CB 1.947 34.502 32.500 0.093 0.000 1.181 47 K HN 0.001 nan 8.250 nan 0.000 0.435 48 L N 2.453 123.488 121.223 -0.313 0.000 2.305 48 L HA 0.401 4.738 4.340 -0.004 0.000 0.284 48 L C -1.607 174.954 176.870 -0.514 0.000 1.013 48 L CA -0.173 54.436 54.840 -0.385 0.000 0.819 48 L CB 0.415 41.886 42.059 -0.979 0.000 1.227 48 L HN 0.466 nan 8.230 nan 0.000 0.417 49 Y N 3.857 124.129 120.300 -0.047 0.000 2.496 49 Y HA 0.636 5.183 4.550 -0.005 0.000 0.331 49 Y C -0.009 175.762 175.900 -0.215 0.000 1.140 49 Y CA -0.660 57.360 58.100 -0.133 0.000 1.166 49 Y CB 1.600 40.000 38.460 -0.100 0.000 1.249 49 Y HN 0.437 nan 8.280 nan 0.000 0.479 50 K N 1.573 121.833 120.400 -0.233 0.000 2.581 50 K HA 0.828 5.146 4.320 -0.004 0.000 0.249 50 K C -1.970 174.437 176.600 -0.321 0.000 0.966 50 K CA -0.372 55.648 56.287 -0.445 0.000 0.811 50 K CB 1.428 33.419 32.500 -0.848 0.000 1.223 50 K HN 0.865 nan 8.250 nan 0.000 0.438 51 A N 1.607 124.400 122.820 -0.046 0.000 2.581 51 A HA 0.568 4.885 4.320 -0.004 0.000 0.290 51 A C -1.091 176.789 177.584 0.493 0.000 1.119 51 A CA -0.671 51.393 52.037 0.045 0.000 0.670 51 A CB 1.057 19.878 19.000 -0.297 0.000 1.280 51 A HN 0.743 nan 8.150 nan 0.000 0.425 52 S N 1.247 117.229 115.700 0.471 0.000 2.576 52 S HA 0.594 5.062 4.470 -0.004 0.000 0.276 52 S C -2.244 172.653 174.600 0.495 0.000 1.339 52 S CA -0.811 57.651 58.200 0.436 0.000 1.039 52 S CB 0.297 63.658 63.200 0.268 0.000 0.902 52 S HN 0.596 nan 8.310 nan 0.000 0.516 53 P HA 0.272 nan 4.420 nan 0.000 0.271 53 P C -2.468 174.964 177.300 0.219 0.000 1.233 53 P CA -1.279 61.953 63.100 0.219 0.000 0.789 53 P CB -0.695 31.115 31.700 0.184 0.000 0.951 54 P HA 0.198 nan 4.420 nan 0.000 0.279 54 P C -0.038 177.300 177.300 0.064 0.000 1.276 54 P CA 0.005 63.210 63.100 0.174 0.000 0.801 54 P CB 1.108 32.914 31.700 0.177 0.000 1.127 55 Q N -1.020 118.824 119.800 0.074 0.000 2.279 55 Q HA 0.190 4.528 4.340 -0.004 0.000 0.261 55 Q C 0.477 176.490 176.000 0.021 0.000 0.796 55 Q CA 0.478 56.304 55.803 0.038 0.000 0.971 55 Q CB 0.650 29.421 28.738 0.054 0.000 1.179 55 Q HN 0.699 nan 8.270 nan 0.000 0.505 56 S N -0.511 115.216 115.700 0.044 0.000 2.611 56 S HA 0.241 4.709 4.470 -0.004 0.000 0.268 56 S C -0.732 173.912 174.600 0.074 0.000 1.156 56 S CA -0.539 57.683 58.200 0.036 0.000 0.817 56 S CB 0.895 64.114 63.200 0.031 0.000 1.122 56 S HN -0.081 nan 8.310 nan 0.000 0.466 57 D N 1.414 121.856 120.400 0.069 0.000 2.309 57 D HA -0.035 4.603 4.640 -0.004 0.000 0.212 57 D C 1.947 178.313 176.300 0.109 0.000 0.968 57 D CA 1.653 55.716 54.000 0.106 0.000 0.882 57 D CB -0.340 40.510 40.800 0.083 0.000 0.918 57 D HN 0.795 nan 8.370 nan 0.000 0.503 58 T N -2.004 112.600 114.554 0.084 0.000 3.035 58 T HA -0.136 4.212 4.350 -0.004 0.000 0.268 58 T C 0.695 175.453 174.700 0.096 0.000 1.109 58 T CA 0.169 62.314 62.100 0.076 0.000 1.119 58 T CB -0.087 68.814 68.868 0.054 0.000 0.900 58 T HN -0.107 nan 8.240 nan 0.000 0.503 59 D N 2.233 122.710 120.400 0.128 0.000 2.295 59 D HA 0.146 4.784 4.640 -0.004 0.000 0.248 59 D C -0.639 175.786 176.300 0.209 0.000 1.154 59 D CA -0.422 53.673 54.000 0.158 0.000 0.857 59 D CB 0.397 41.307 40.800 0.184 0.000 1.117 59 D HN 0.173 nan 8.370 nan 0.000 0.468 60 N N 4.607 123.405 118.700 0.164 0.000 2.602 60 N HA 0.006 4.743 4.740 -0.004 0.000 0.238 60 N C 0.578 176.200 175.510 0.187 0.000 1.084 60 N CA -0.408 52.737 53.050 0.158 0.000 0.952 60 N CB 0.044 38.575 38.487 0.073 0.000 1.244 60 N HN 0.604 nan 8.380 nan 0.000 0.512 61 W N 4.569 125.935 121.300 0.111 0.000 2.379 61 W HA -0.052 4.605 4.660 -0.006 0.000 0.307 61 W C 1.813 178.342 176.519 0.017 0.000 1.200 61 W CA 0.830 58.247 57.345 0.120 0.000 1.297 61 W CB -0.162 29.481 29.460 0.305 0.000 1.140 61 W HN 0.569 nan 8.180 nan 0.000 0.507 62 I N 0.879 121.478 120.570 0.048 0.000 2.614 62 I HA -0.134 4.033 4.170 -0.004 0.000 0.258 62 I C 2.256 178.220 176.117 -0.256 0.000 1.189 62 I CA 1.830 62.992 61.300 -0.231 0.000 1.462 62 I CB -0.508 37.396 38.000 -0.161 0.000 1.092 62 I HN 0.055 nan 8.210 nan 0.000 0.442 63 A N 1.250 123.983 122.820 -0.145 0.000 1.968 63 A HA -0.139 4.178 4.320 -0.004 0.000 0.217 63 A C 2.268 179.776 177.584 -0.128 0.000 1.169 63 A CA 1.391 53.365 52.037 -0.106 0.000 0.638 63 A CB -0.520 18.450 19.000 -0.052 0.000 0.812 63 A HN 0.604 nan 8.150 nan 0.000 0.446 64 R N -0.710 119.684 120.500 -0.177 0.000 2.317 64 R HA 0.503 4.841 4.340 -0.004 0.000 0.208 64 R C 0.745 176.861 176.300 -0.306 0.000 0.914 64 R CA 0.506 56.490 56.100 -0.194 0.000 1.060 64 R CB -0.359 29.865 30.300 -0.128 0.000 1.015 64 R HN 0.265 nan 8.270 nan 0.000 0.498 65 A N 1.578 124.106 122.820 -0.488 0.000 2.425 65 A HA 0.277 4.594 4.320 -0.004 0.000 0.249 65 A C -0.199 177.251 177.584 -0.223 0.000 1.084 65 A CA -0.191 51.524 52.037 -0.535 0.000 0.781 65 A CB 0.472 18.971 19.000 -0.835 0.000 1.019 65 A HN 0.264 nan 8.150 nan 0.000 0.490 66 T N 2.325 116.748 114.554 -0.220 0.000 2.794 66 T HA 0.180 4.527 4.350 -0.004 0.000 0.296 66 T C 0.264 174.848 174.700 -0.194 0.000 0.949 66 T CA -0.098 61.899 62.100 -0.172 0.000 1.101 66 T CB 0.484 69.227 68.868 -0.208 0.000 0.905 66 T HN 0.689 nan 8.240 nan 0.000 0.516 67 E N 3.015 123.087 120.200 -0.214 0.000 2.292 67 E HA 0.063 4.411 4.350 -0.004 0.000 0.265 67 E C 0.876 177.280 176.600 -0.327 0.000 1.093 67 E CA -0.074 56.050 56.400 -0.459 0.000 0.922 67 E CB 0.204 29.681 29.700 -0.371 0.000 1.001 67 E HN 0.720 nan 8.360 nan 0.000 0.444 68 I N 1.195 121.540 120.570 -0.375 0.000 4.139 68 I HA 0.405 4.573 4.170 -0.004 0.000 0.335 68 I C 0.643 176.610 176.117 -0.250 0.000 1.327 68 I CA -0.410 60.732 61.300 -0.264 0.000 1.112 68 I CB 0.986 38.839 38.000 -0.244 0.000 1.058 68 I HN 0.309 nan 8.210 nan 0.000 0.396 69 G N 0.240 108.816 108.800 -0.372 0.000 2.666 69 G HA2 0.453 4.411 3.960 -0.004 0.000 0.303 69 G HA3 0.453 4.411 3.960 -0.004 0.000 0.303 69 G C -0.265 174.647 174.900 0.020 0.000 1.412 69 G CA -0.192 44.745 45.100 -0.273 0.000 0.979 69 G HN -0.001 nan 8.290 nan 0.000 0.507 70 S N 0.660 116.528 115.700 0.280 0.000 2.412 70 S HA 0.413 4.880 4.470 -0.004 0.000 0.223 70 S C 1.124 175.862 174.600 0.231 0.000 1.048 70 S CA 0.903 59.210 58.200 0.178 0.000 0.954 70 S CB 0.216 63.490 63.200 0.123 0.000 0.840 70 S HN 1.111 nan 8.310 nan 0.000 0.503 71 G N -2.092 106.873 108.800 0.275 0.000 2.698 71 G HA2 0.487 4.444 3.960 -0.004 0.000 0.293 71 G HA3 0.487 4.444 3.960 -0.004 0.000 0.293 71 G C 0.275 175.142 174.900 -0.055 0.000 1.437 71 G CA 0.112 45.297 45.100 0.142 0.000 0.852 71 G HN 0.686 nan 8.290 nan 0.000 0.499 72 G N -1.007 107.727 108.800 -0.111 0.000 2.195 72 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.246 72 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.246 72 G C 1.095 175.731 174.900 -0.440 0.000 0.984 72 G CA 0.845 45.743 45.100 -0.337 0.000 0.633 72 G HN 0.750 nan 8.290 nan 0.000 0.525 73 W N 1.883 123.270 121.300 0.145 0.000 2.364 73 W HA 0.089 4.746 4.660 -0.006 0.000 0.281 73 W C 2.690 179.431 176.519 0.371 0.000 1.219 73 W CA 1.771 59.321 57.345 0.341 0.000 1.220 73 W CB -0.205 29.453 29.460 0.330 0.000 1.127 73 W HN 0.650 nan 8.180 nan 0.000 0.556 74 S N -1.093 114.793 115.700 0.311 0.000 2.556 74 S HA 0.221 4.689 4.470 -0.004 0.000 0.216 74 S C 1.667 176.338 174.600 0.119 0.000 0.970 74 S CA 0.315 58.692 58.200 0.296 0.000 0.912 74 S CB -0.178 63.151 63.200 0.216 0.000 0.790 74 S HN 0.170 nan 8.310 nan 0.000 0.504 75 G N 0.451 109.184 108.800 -0.111 0.000 2.920 75 G HA2 0.243 4.200 3.960 -0.004 0.000 0.208 75 G HA3 0.243 4.200 3.960 -0.004 0.000 0.208 75 G C -0.070 174.692 174.900 -0.230 0.000 1.159 75 G CA -0.283 44.676 45.100 -0.234 0.000 0.784 75 G HN 0.449 nan 8.290 nan 0.000 0.535 76 F N 0.085 120.138 119.950 0.171 0.000 2.396 76 F HA 0.368 4.893 4.527 -0.004 0.000 0.343 76 F C 1.470 177.425 175.800 0.258 0.000 1.104 76 F CA -0.907 57.207 58.000 0.190 0.000 1.161 76 F CB 1.871 40.964 39.000 0.155 0.000 1.146 76 F HN -0.102 nan 8.300 nan 0.000 0.522 77 K N 1.937 122.520 120.400 0.305 0.000 2.116 77 K HA 0.075 4.393 4.320 -0.004 0.000 0.203 77 K C -0.477 176.029 176.600 -0.157 0.000 1.052 77 K CA 1.141 57.431 56.287 0.004 0.000 0.952 77 K CB 0.232 32.629 32.500 -0.170 0.000 0.729 77 K HN 0.430 nan 8.250 nan 0.000 0.446 78 F N -0.063 120.102 119.950 0.359 0.000 2.599 78 F HA 0.495 5.021 4.527 -0.002 0.000 0.311 78 F C -1.047 174.751 175.800 -0.002 0.000 1.076 78 F CA -1.158 56.967 58.000 0.209 0.000 0.937 78 F CB 2.009 41.105 39.000 0.160 0.000 1.282 78 F HN -0.210 nan 8.300 nan 0.000 0.460 79 L N 4.629 125.812 121.223 -0.066 0.000 2.753 79 L HA 0.629 4.966 4.340 -0.004 0.000 0.259 79 L C -1.943 174.567 176.870 -0.599 0.000 0.958 79 L CA -0.374 54.176 54.840 -0.484 0.000 0.955 79 L CB 1.031 42.427 42.059 -1.106 0.000 1.317 79 L HN 0.470 nan 8.230 nan 0.000 0.436 80 F N 2.379 121.993 119.950 -0.560 0.000 2.688 80 F HA 0.646 5.170 4.527 -0.005 0.000 0.308 80 F C -1.728 173.990 175.800 -0.138 0.000 1.117 80 F CA -1.618 56.153 58.000 -0.382 0.000 0.976 80 F CB 0.571 39.461 39.000 -0.184 0.000 1.291 80 F HN 0.147 nan 8.300 nan 0.000 0.439 81 F N 2.690 122.743 119.950 0.171 0.000 2.396 81 F HA 0.328 4.852 4.527 -0.004 0.000 0.343 81 F C 0.846 176.750 175.800 0.172 0.000 1.104 81 F CA -0.101 57.989 58.000 0.151 0.000 1.161 81 F CB 0.512 39.620 39.000 0.180 0.000 1.146 81 F HN 0.653 nan 8.300 nan 0.000 0.522 82 H N 5.737 124.979 119.070 0.286 0.000 2.652 82 H HA 0.163 4.717 4.556 -0.004 0.000 0.349 82 H C -1.756 173.721 175.328 0.249 0.000 1.099 82 H CA -2.071 54.088 56.048 0.185 0.000 1.417 82 H CB 1.699 31.600 29.762 0.232 0.000 1.457 82 H HN 0.298 nan 8.280 nan 0.000 0.568 83 P HA -0.186 nan 4.420 nan 0.000 0.220 83 P C 0.667 178.190 177.300 0.373 0.000 1.144 83 P CA 1.510 64.768 63.100 0.263 0.000 0.800 83 P CB 0.091 31.863 31.700 0.119 0.000 0.772 84 N N -1.157 117.916 118.700 0.622 0.000 2.449 84 N HA 0.079 4.817 4.740 -0.004 0.000 0.191 84 N C 1.240 176.928 175.510 0.296 0.000 1.161 84 N CA 0.802 54.036 53.050 0.306 0.000 0.863 84 N CB -0.986 37.553 38.487 0.086 0.000 0.980 84 N HN 0.195 nan 8.380 nan 0.000 0.458 85 G N -1.757 107.256 108.800 0.354 0.000 2.175 85 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.244 85 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.244 85 G C -0.515 174.643 174.900 0.429 0.000 0.982 85 G CA 0.049 45.337 45.100 0.314 0.000 0.641 85 G HN 0.380 nan 8.290 nan 0.000 0.527 86 Y N -0.406 120.054 120.300 0.265 0.000 2.319 86 Y HA 0.576 5.124 4.550 -0.004 0.000 0.328 86 Y C 0.621 176.592 175.900 0.118 0.000 1.133 86 Y CA -0.675 57.496 58.100 0.118 0.000 1.265 86 Y CB 1.282 39.703 38.460 -0.064 0.000 1.218 86 Y HN 0.237 nan 8.280 nan 0.000 0.508 87 L N 5.187 126.334 121.223 -0.126 0.000 2.265 87 L HA 0.396 4.733 4.340 -0.004 0.000 0.288 87 L C -1.563 175.068 176.870 -0.398 0.000 1.058 87 L CA -0.515 54.001 54.840 -0.540 0.000 0.809 87 L CB -0.220 41.417 42.059 -0.705 0.000 1.179 87 L HN 0.424 nan 8.230 nan 0.000 0.429 88 Y N 3.781 123.683 120.300 -0.662 0.000 2.453 88 Y HA 0.823 5.370 4.550 -0.004 0.000 0.326 88 Y C 0.295 175.942 175.900 -0.422 0.000 1.186 88 Y CA -0.284 57.465 58.100 -0.584 0.000 1.200 88 Y CB 1.933 39.909 38.460 -0.806 0.000 1.247 88 Y HN 0.745 nan 8.280 nan 0.000 0.482 89 A N 0.782 123.692 122.820 0.149 0.000 2.566 89 A HA 0.667 4.984 4.320 -0.004 0.000 0.297 89 A C -2.057 175.909 177.584 0.636 0.000 1.059 89 A CA -0.657 51.500 52.037 0.200 0.000 0.691 89 A CB 0.831 19.613 19.000 -0.363 0.000 1.282 89 A HN 0.425 nan 8.150 nan 0.000 0.401 90 V N 2.227 122.509 119.914 0.613 0.000 2.394 90 V HA 0.626 4.744 4.120 -0.004 0.000 0.282 90 V C 0.365 176.831 176.094 0.620 0.000 1.031 90 V CA -0.368 62.276 62.300 0.574 0.000 0.881 90 V CB 1.335 33.419 31.823 0.436 0.000 0.982 90 V HN 0.859 nan 8.190 nan 0.000 0.451 91 R N 3.351 124.208 120.500 0.595 0.000 2.439 91 R HA 0.619 4.957 4.340 -0.004 0.000 0.310 91 R C 0.800 177.240 176.300 0.232 0.000 0.955 91 R CA 0.607 56.912 56.100 0.341 0.000 0.853 91 R CB 1.401 31.798 30.300 0.163 0.000 1.171 91 R HN 0.984 nan 8.270 nan 0.000 0.449 92 G N 3.564 112.437 108.800 0.122 0.000 2.596 92 G HA2 -0.448 3.510 3.960 -0.004 0.000 0.304 92 G HA3 -0.448 3.510 3.960 -0.004 0.000 0.304 92 G C 0.255 175.219 174.900 0.107 0.000 1.189 92 G CA 0.649 45.803 45.100 0.089 0.000 0.986 92 G HN 0.717 nan 8.290 nan 0.000 0.548 93 Q N 0.091 119.951 119.800 0.100 0.000 2.198 93 Q HA 0.515 4.853 4.340 -0.004 0.000 0.209 93 Q C 0.986 177.035 176.000 0.081 0.000 0.848 93 Q CA -0.092 55.758 55.803 0.079 0.000 0.974 93 Q CB 0.568 29.337 28.738 0.053 0.000 1.115 93 Q HN 0.593 nan 8.270 nan 0.000 0.494 94 R N 0.098 120.670 120.500 0.120 0.000 2.873 94 R HA 0.578 4.915 4.340 -0.004 0.000 0.264 94 R C -1.540 174.809 176.300 0.083 0.000 1.026 94 R CA -0.724 55.397 56.100 0.034 0.000 1.002 94 R CB 1.536 31.837 30.300 0.002 0.000 1.174 94 R HN 0.039 nan 8.270 nan 0.000 0.488 95 F N 1.562 121.299 119.950 -0.355 0.000 2.540 95 F HA 0.512 5.036 4.527 -0.004 0.000 0.317 95 F C -1.427 174.078 175.800 -0.493 0.000 1.104 95 F CA -1.502 56.377 58.000 -0.201 0.000 0.913 95 F CB 1.224 40.206 39.000 -0.030 0.000 1.170 95 F HN 0.399 nan 8.300 nan 0.000 0.450 96 Y N 2.895 123.244 120.300 0.082 0.000 2.553 96 Y HA 0.566 5.114 4.550 -0.003 0.000 0.347 96 Y C -0.819 174.823 175.900 -0.431 0.000 1.019 96 Y CA -1.100 56.908 58.100 -0.153 0.000 1.032 96 Y CB 2.312 40.761 38.460 -0.018 0.000 1.284 96 Y HN 0.516 nan 8.280 nan 0.000 0.466 97 K N 0.948 121.152 120.400 -0.328 0.000 2.512 97 K HA 1.030 5.347 4.320 -0.004 0.000 0.263 97 K C -1.689 174.781 176.600 -0.217 0.000 0.966 97 K CA -1.022 54.906 56.287 -0.599 0.000 0.851 97 K CB 3.000 34.731 32.500 -1.281 0.000 1.395 97 K HN 0.930 nan 8.250 nan 0.000 0.440 98 A N 1.270 124.002 122.820 -0.147 0.000 2.481 98 A HA 0.326 4.644 4.320 -0.004 0.000 0.295 98 A C -1.661 175.704 177.584 -0.365 0.000 0.986 98 A CA -1.046 50.919 52.037 -0.120 0.000 0.617 98 A CB 0.403 19.360 19.000 -0.071 0.000 1.364 98 A HN 0.601 nan 8.150 nan 0.000 0.452 99 L N 2.185 123.114 121.223 -0.490 0.000 2.456 99 L HA 0.304 4.642 4.340 -0.004 0.000 0.272 99 L C -1.464 175.316 176.870 -0.149 0.000 1.189 99 L CA -1.280 53.300 54.840 -0.435 0.000 0.846 99 L CB 0.309 42.151 42.059 -0.363 0.000 1.111 99 L HN 0.606 nan 8.230 nan 0.000 0.475 100 P HA 0.116 nan 4.420 nan 0.000 0.271 100 P C -2.567 174.769 177.300 0.060 0.000 1.238 100 P CA -0.902 62.244 63.100 0.076 0.000 0.794 100 P CB -0.513 31.380 31.700 0.322 0.000 0.959 101 P HA 0.148 nan 4.420 nan 0.000 0.276 101 P C 0.069 177.370 177.300 0.001 0.000 1.261 101 P CA -0.260 62.866 63.100 0.043 0.000 0.800 101 P CB 0.880 32.629 31.700 0.082 0.000 1.066 102 V N -1.405 118.495 119.914 -0.023 0.000 3.380 102 V HA 0.181 4.298 4.120 -0.004 0.000 0.277 102 V C 0.375 176.422 176.094 -0.079 0.000 1.590 102 V CA 1.085 63.353 62.300 -0.053 0.000 1.019 102 V CB -0.046 31.754 31.823 -0.038 0.000 0.828 102 V HN 1.034 nan 8.190 nan 0.000 0.427 103 S N 0.000 115.661 115.700 -0.065 0.000 2.498 103 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 103 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 103 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517